(3aS,6aS)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 654817
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(cc3)c3ccc(cc3)OC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-21-9-14-10-22(12-20(14,11-21)19(24)25)18(23)17-8-7-16(27-17)13-3-5-15(26-2)6-4-13/h3-8,14H,9-12H2,1-2H3,(H,24,25)/t14-,20-/m0/s1
• InChIKey: JBOCQPGDGXJZTQ-XOBRGWDASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[5-(4-methoxyphenyl)-2-furoyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4953752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7348882
• LogD (pH = 7.4): -1.7360678
• Log P: -1.732595
• 摩尔折射率: 98.4672 cm^3
• 极化性: 38.827644 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4